REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p1l_1_E DATA FIRST_RESID 2 DATA SEQUENCE SQSNRELVVD FLSYKLSQKG YSWSQXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XMAAVKQALR EAGDEFELRY DATA SEQUENCE RRAFSDLTSQ LHITPGTAYQ SFEQVVNELF RDGVNWGRIV AFFSFGGALC DATA SEQUENCE VESVDKEMQV LVSRIAAWMA TYLNDHLEPW IQENGGWDTF VELYGNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 3 Q N 0.445 120.232 119.800 -0.022 0.000 1.914 3 Q HA 0.352 4.685 4.340 -0.011 0.000 0.153 3 Q C -0.230 175.758 176.000 -0.021 0.000 0.517 3 Q CA -0.056 55.735 55.803 -0.020 0.000 0.790 3 Q CB 0.136 28.863 28.738 -0.018 0.000 0.992 3 Q HN 0.672 nan 8.270 nan 0.000 0.318 4 S N 2.296 117.983 115.700 -0.022 0.000 2.946 4 S HA -0.045 4.418 4.470 -0.011 0.000 0.349 4 S C 0.650 175.233 174.600 -0.027 0.000 1.189 4 S CA -0.122 58.065 58.200 -0.022 0.000 1.285 4 S CB -0.183 63.004 63.200 -0.023 0.000 1.010 4 S HN 0.276 nan 8.310 nan 0.000 0.538 5 N N 4.546 123.231 118.700 -0.025 0.000 2.120 5 N HA -0.147 4.586 4.740 -0.011 0.000 0.188 5 N C 1.827 177.317 175.510 -0.033 0.000 1.024 5 N CA 1.103 54.135 53.050 -0.030 0.000 0.852 5 N CB -0.430 38.040 38.487 -0.028 0.000 1.003 5 N HN 0.634 nan 8.380 nan 0.000 0.424 6 R N 1.776 122.261 120.500 -0.025 0.000 2.113 6 R HA -0.132 4.202 4.340 -0.011 0.000 0.244 6 R C 1.776 178.043 176.300 -0.055 0.000 1.142 6 R CA 1.682 57.767 56.100 -0.025 0.000 0.953 6 R CB -0.448 29.848 30.300 -0.007 0.000 0.860 6 R HN 0.353 nan 8.270 nan 0.000 0.438 7 E N -0.079 120.089 120.200 -0.054 0.000 2.110 7 E HA -0.180 4.163 4.350 -0.011 0.000 0.193 7 E C 2.069 178.618 176.600 -0.085 0.000 0.988 7 E CA 1.409 57.763 56.400 -0.078 0.000 0.804 7 E CB -0.169 29.496 29.700 -0.058 0.000 0.745 7 E HN 0.343 nan 8.360 nan 0.000 0.458 8 L N 0.444 121.634 121.223 -0.055 0.000 1.994 8 L HA -0.208 4.125 4.340 -0.011 0.000 0.208 8 L C 2.504 179.363 176.870 -0.019 0.000 1.071 8 L CA 0.966 55.786 54.840 -0.033 0.000 0.745 8 L CB -0.438 41.602 42.059 -0.031 0.000 0.892 8 L HN 0.082 nan 8.230 nan 0.000 0.431 9 V N -0.512 119.376 119.914 -0.043 0.000 2.282 9 V HA -0.305 3.808 4.120 -0.011 0.000 0.249 9 V C 2.419 178.471 176.094 -0.070 0.000 1.057 9 V CA 1.822 64.103 62.300 -0.030 0.000 1.032 9 V CB -0.415 31.389 31.823 -0.032 0.000 0.645 9 V HN 0.232 nan 8.190 nan 0.000 0.447 10 V N 0.366 120.148 119.914 -0.220 0.000 2.407 10 V HA -0.308 3.805 4.120 -0.011 0.000 0.248 10 V C 2.236 178.056 176.094 -0.457 0.000 1.055 10 V CA 2.463 64.428 62.300 -0.559 0.000 1.049 10 V CB -0.718 30.709 31.823 -0.660 0.000 0.662 10 V HN 0.713 nan 8.190 nan 0.000 0.455 11 D N -0.709 119.558 120.400 -0.221 0.000 2.117 11 D HA -0.222 4.412 4.640 -0.011 0.000 0.198 11 D C 1.967 178.260 176.300 -0.012 0.000 0.982 11 D CA 1.166 55.087 54.000 -0.131 0.000 0.828 11 D CB -0.159 40.593 40.800 -0.080 0.000 0.967 11 D HN 0.347 nan 8.370 nan 0.000 0.464 12 F N 0.728 120.637 119.950 -0.068 0.000 2.102 12 F HA -0.075 4.444 4.527 -0.012 0.000 0.298 12 F C 1.850 177.694 175.800 0.073 0.000 1.105 12 F CA 1.304 59.322 58.000 0.030 0.000 1.239 12 F CB -0.145 38.864 39.000 0.015 0.000 0.991 12 F HN 0.004 nan 8.300 nan 0.000 0.474 13 L N -0.902 120.460 121.223 0.232 0.000 2.056 13 L HA -0.209 4.124 4.340 -0.011 0.000 0.207 13 L C 2.493 179.444 176.870 0.135 0.000 1.078 13 L CA 1.310 56.271 54.840 0.202 0.000 0.749 13 L CB -1.012 41.193 42.059 0.243 0.000 0.901 13 L HN 0.051 nan 8.230 nan 0.000 0.433 14 S N -0.899 114.830 115.700 0.048 0.000 2.370 14 S HA -0.235 4.229 4.470 -0.011 0.000 0.226 14 S C 1.869 176.535 174.600 0.109 0.000 1.033 14 S CA 1.345 59.611 58.200 0.110 0.000 1.011 14 S CB -0.427 62.763 63.200 -0.017 0.000 0.852 14 S HN 0.384 nan 8.310 nan 0.000 0.457 15 Y N 2.666 122.902 120.300 -0.107 0.000 2.133 15 Y HA -0.095 4.449 4.550 -0.010 0.000 0.287 15 Y C 2.079 177.885 175.900 -0.156 0.000 1.134 15 Y CA 1.396 59.404 58.100 -0.153 0.000 1.133 15 Y CB -0.377 37.929 38.460 -0.257 0.000 0.987 15 Y HN -0.043 nan 8.280 nan 0.000 0.502 16 K N 0.534 120.752 120.400 -0.304 0.000 2.063 16 K HA -0.160 4.153 4.320 -0.011 0.000 0.208 16 K C 2.312 178.831 176.600 -0.136 0.000 1.048 16 K CA 1.537 57.634 56.287 -0.316 0.000 0.928 16 K CB -1.016 31.370 32.500 -0.189 0.000 0.713 16 K HN 0.422 nan 8.250 nan 0.000 0.442 17 L N 1.300 122.527 121.223 0.007 0.000 2.017 17 L HA -0.194 4.139 4.340 -0.011 0.000 0.208 17 L C 2.510 179.415 176.870 0.058 0.000 1.073 17 L CA 1.669 56.586 54.840 0.128 0.000 0.745 17 L CB -0.649 41.538 42.059 0.215 0.000 0.894 17 L HN 0.231 nan 8.230 nan 0.000 0.432 18 S N -0.902 114.796 115.700 -0.004 0.000 2.419 18 S HA -0.247 4.216 4.470 -0.011 0.000 0.233 18 S C 1.775 176.295 174.600 -0.132 0.000 1.016 18 S CA 0.934 59.113 58.200 -0.036 0.000 0.974 18 S CB -0.411 62.794 63.200 0.007 0.000 0.786 18 S HN 0.491 nan 8.310 nan 0.000 0.492 19 Q N 0.305 119.967 119.800 -0.230 0.000 2.437 19 Q HA 0.116 4.450 4.340 -0.011 0.000 0.210 19 Q C 0.998 176.879 176.000 -0.197 0.000 0.972 19 Q CA 0.656 56.307 55.803 -0.253 0.000 0.903 19 Q CB 0.060 28.577 28.738 -0.368 0.000 0.967 19 Q HN 0.371 nan 8.270 nan 0.000 0.486 20 K N -1.176 119.098 120.400 -0.210 0.000 2.438 20 K HA 0.200 4.513 4.320 -0.011 0.000 0.205 20 K C 0.682 176.930 176.600 -0.587 0.000 1.033 20 K CA 0.493 56.589 56.287 -0.319 0.000 1.089 20 K CB 1.430 33.794 32.500 -0.227 0.000 0.857 20 K HN 0.240 nan 8.250 nan 0.000 0.522 21 G N 0.964 109.531 108.800 -0.387 0.000 2.176 21 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.253 21 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.253 21 G C -0.070 174.660 174.900 -0.284 0.000 0.979 21 G CA 0.150 45.042 45.100 -0.347 0.000 0.641 21 G HN 0.194 nan 8.290 nan 0.000 0.530 22 Y N 1.127 121.423 120.300 -0.007 0.000 2.418 22 Y HA 0.705 5.249 4.550 -0.012 0.000 0.327 22 Y C 0.931 176.849 175.900 0.030 0.000 1.309 22 Y CA -1.078 57.027 58.100 0.008 0.000 1.423 22 Y CB 1.447 39.913 38.460 0.009 0.000 1.423 22 Y HN 0.623 nan 8.280 nan 0.000 0.532 23 S N -0.304 115.541 115.700 0.241 0.000 2.543 23 S HA 0.118 4.581 4.470 -0.011 0.000 0.271 23 S C -0.061 174.655 174.600 0.194 0.000 1.148 23 S CA -1.134 57.180 58.200 0.190 0.000 0.914 23 S CB 0.689 63.974 63.200 0.142 0.000 1.096 23 S HN 0.965 nan 8.310 nan 0.000 0.471 24 W N 4.082 125.417 121.300 0.057 0.000 2.338 24 W HA -0.001 4.653 4.660 -0.010 0.000 0.304 24 W C 0.270 176.810 176.519 0.035 0.000 1.212 24 W CA 1.950 59.321 57.345 0.044 0.000 1.264 24 W CB -0.596 28.891 29.460 0.046 0.000 1.142 24 W HN 1.040 nan 8.180 nan 0.000 0.512 25 S N -0.955 114.842 115.700 0.161 0.000 2.672 25 S HA 0.308 4.771 4.470 -0.011 0.000 0.271 25 S C -0.637 174.025 174.600 0.102 0.000 1.171 25 S CA -0.907 57.323 58.200 0.048 0.000 0.817 25 S CB 2.067 65.351 63.200 0.141 0.000 1.150 25 S HN 0.031 nan 8.310 nan 0.000 0.478 84 A N 0.565 123.453 122.820 0.112 0.000 1.933 84 A HA 0.145 4.459 4.320 -0.011 0.000 0.218 84 A C 2.029 179.669 177.584 0.093 0.000 1.175 84 A CA 2.622 54.730 52.037 0.118 0.000 0.628 84 A CB -0.736 18.400 19.000 0.227 0.000 0.814 84 A HN 0.554 nan 8.150 nan 0.000 0.444 85 A N -0.628 122.252 122.820 0.099 0.000 1.930 85 A HA 0.065 4.378 4.320 -0.011 0.000 0.217 85 A C 2.205 179.842 177.584 0.088 0.000 1.175 85 A CA 1.604 53.695 52.037 0.091 0.000 0.627 85 A CB -0.816 18.240 19.000 0.093 0.000 0.815 85 A HN 0.367 nan 8.150 nan 0.000 0.443 86 V N 0.319 120.278 119.914 0.074 0.000 2.295 86 V HA -0.288 3.825 4.120 -0.011 0.000 0.246 86 V C 2.414 178.492 176.094 -0.026 0.000 1.049 86 V CA 2.383 64.719 62.300 0.059 0.000 1.024 86 V CB -0.739 31.029 31.823 -0.092 0.000 0.648 86 V HN 0.547 nan 8.190 nan 0.000 0.447 87 K N -0.227 120.132 120.400 -0.069 0.000 2.103 87 K HA -0.262 4.052 4.320 -0.011 0.000 0.207 87 K C 2.283 178.871 176.600 -0.019 0.000 1.048 87 K CA 1.692 57.926 56.287 -0.089 0.000 0.930 87 K CB -0.193 32.270 32.500 -0.061 0.000 0.716 87 K HN 0.339 nan 8.250 nan 0.000 0.444 88 Q N 0.796 120.615 119.800 0.032 0.000 2.123 88 Q HA -0.011 4.322 4.340 -0.011 0.000 0.199 88 Q C 1.846 177.890 176.000 0.073 0.000 0.966 88 Q CA 1.617 57.452 55.803 0.054 0.000 0.845 88 Q CB -0.183 28.592 28.738 0.062 0.000 0.907 88 Q HN 0.278 nan 8.270 nan 0.000 0.439 89 A N 0.323 123.207 122.820 0.105 0.000 1.858 89 A HA -0.157 4.156 4.320 -0.011 0.000 0.216 89 A C 2.025 179.744 177.584 0.226 0.000 1.190 89 A CA 1.529 53.648 52.037 0.136 0.000 0.617 89 A CB -1.060 18.025 19.000 0.141 0.000 0.827 89 A HN 0.452 nan 8.150 nan 0.000 0.443 90 L N 0.009 121.400 121.223 0.280 0.000 2.013 90 L HA -0.223 4.110 4.340 -0.011 0.000 0.212 90 L C 2.584 179.481 176.870 0.045 0.000 1.073 90 L CA 2.184 57.100 54.840 0.127 0.000 0.753 90 L CB -0.573 41.332 42.059 -0.257 0.000 0.890 90 L HN 0.381 nan 8.230 nan 0.000 0.432 91 R N -0.623 119.889 120.500 0.020 0.000 2.083 91 R HA -0.202 4.131 4.340 -0.011 0.000 0.237 91 R C 2.159 178.508 176.300 0.081 0.000 1.137 91 R CA 1.938 58.058 56.100 0.034 0.000 0.951 91 R CB -0.465 29.853 30.300 0.030 0.000 0.851 91 R HN 0.528 nan 8.270 nan 0.000 0.434 92 E N 0.298 120.555 120.200 0.095 0.000 2.077 92 E HA -0.172 4.171 4.350 -0.011 0.000 0.193 92 E C 2.048 178.742 176.600 0.156 0.000 0.989 92 E CA 1.167 57.633 56.400 0.110 0.000 0.800 92 E CB -0.109 29.646 29.700 0.090 0.000 0.746 92 E HN 0.379 nan 8.360 nan 0.000 0.452 93 A N 1.022 123.958 122.820 0.193 0.000 1.902 93 A HA -0.104 4.210 4.320 -0.011 0.000 0.217 93 A C 2.422 180.164 177.584 0.263 0.000 1.181 93 A CA 1.685 53.876 52.037 0.256 0.000 0.623 93 A CB -1.102 18.051 19.000 0.256 0.000 0.818 93 A HN 0.369 nan 8.150 nan 0.000 0.443 94 G N -0.394 108.523 108.800 0.195 0.000 2.408 94 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.217 94 G HA3 -0.206 3.747 3.960 -0.011 0.000 0.217 94 G C 1.144 176.187 174.900 0.239 0.000 1.150 94 G CA 1.182 46.403 45.100 0.201 0.000 0.776 94 G HN 0.447 nan 8.290 nan 0.000 0.542 95 D N 0.341 120.849 120.400 0.181 0.000 2.097 95 D HA -0.073 4.560 4.640 -0.011 0.000 0.197 95 D C 2.342 178.746 176.300 0.174 0.000 0.984 95 D CA 1.288 55.381 54.000 0.155 0.000 0.826 95 D CB -0.198 40.669 40.800 0.113 0.000 0.973 95 D HN 0.355 nan 8.370 nan 0.000 0.460 96 E N 0.127 120.440 120.200 0.189 0.000 2.077 96 E HA -0.162 4.181 4.350 -0.011 0.000 0.193 96 E C 1.931 178.656 176.600 0.208 0.000 0.989 96 E CA 0.689 57.195 56.400 0.176 0.000 0.800 96 E CB -0.548 29.264 29.700 0.187 0.000 0.746 96 E HN 0.247 nan 8.360 nan 0.000 0.452 97 F N 1.471 121.516 119.950 0.158 0.000 2.069 97 F HA -0.142 4.379 4.527 -0.011 0.000 0.298 97 F C 1.893 177.805 175.800 0.187 0.000 1.113 97 F CA 2.138 60.246 58.000 0.180 0.000 1.214 97 F CB -0.222 38.888 39.000 0.184 0.000 0.978 97 F HN 0.064 nan 8.300 nan 0.000 0.474 98 E N -0.078 120.350 120.200 0.380 0.000 2.268 98 E HA -0.192 4.151 4.350 -0.011 0.000 0.195 98 E C 1.960 178.653 176.600 0.155 0.000 0.995 98 E CA 0.992 57.554 56.400 0.269 0.000 0.836 98 E CB -0.278 29.571 29.700 0.248 0.000 0.763 98 E HN 0.380 nan 8.360 nan 0.000 0.491 99 L N 0.840 122.129 121.223 0.110 0.000 2.072 99 L HA -0.057 4.277 4.340 -0.011 0.000 0.205 99 L C 1.779 178.655 176.870 0.010 0.000 1.079 99 L CA 1.648 56.527 54.840 0.064 0.000 0.752 99 L CB -0.005 42.089 42.059 0.059 0.000 0.906 99 L HN -0.156 nan 8.230 nan 0.000 0.436 100 R N -2.278 118.201 120.500 -0.035 0.000 2.316 100 R HA -0.115 4.218 4.340 -0.011 0.000 0.202 100 R C 1.577 177.781 176.300 -0.160 0.000 1.029 100 R CA 0.976 57.011 56.100 -0.108 0.000 1.018 100 R CB -0.222 30.010 30.300 -0.113 0.000 0.888 100 R HN 0.470 nan 8.270 nan 0.000 0.471 101 Y N 1.094 121.262 120.300 -0.219 0.000 2.314 101 Y HA -0.031 4.513 4.550 -0.010 0.000 0.294 101 Y C 2.340 178.222 175.900 -0.030 0.000 1.139 101 Y CA 0.779 58.807 58.100 -0.119 0.000 1.162 101 Y CB 0.223 38.638 38.460 -0.074 0.000 1.121 101 Y HN -0.147 nan 8.280 nan 0.000 0.529 102 R N 0.234 120.871 120.500 0.230 0.000 2.148 102 R HA -0.072 4.261 4.340 -0.011 0.000 0.227 102 R C 1.884 178.169 176.300 -0.024 0.000 1.103 102 R CA 1.448 57.640 56.100 0.153 0.000 0.983 102 R CB -0.502 29.891 30.300 0.155 0.000 0.874 102 R HN 0.242 nan 8.270 nan 0.000 0.451 103 R N 0.335 120.781 120.500 -0.089 0.000 2.115 103 R HA 0.034 4.367 4.340 -0.011 0.000 0.226 103 R C 2.079 178.223 176.300 -0.259 0.000 1.100 103 R CA 1.360 57.379 56.100 -0.136 0.000 0.980 103 R CB -0.049 30.180 30.300 -0.118 0.000 0.875 103 R HN 0.395 nan 8.270 nan 0.000 0.445 104 A N -0.286 122.245 122.820 -0.481 0.000 2.014 104 A HA 0.235 4.548 4.320 -0.011 0.000 0.210 104 A C 0.571 177.584 177.584 -0.952 0.000 1.188 104 A CA 0.373 51.912 52.037 -0.831 0.000 0.731 104 A CB 0.360 18.590 19.000 -1.284 0.000 0.858 104 A HN 0.092 nan 8.150 nan 0.000 0.464 105 F N -1.846 117.918 119.950 -0.310 0.000 2.876 105 F HA 0.567 5.087 4.527 -0.011 0.000 0.358 105 F C 0.352 176.086 175.800 -0.110 0.000 1.209 105 F CA -1.085 56.751 58.000 -0.274 0.000 1.051 105 F CB 0.842 39.531 39.000 -0.518 0.000 1.474 105 F HN -0.278 nan 8.300 nan 0.000 0.521 106 S N 0.773 116.607 115.700 0.222 0.000 2.462 106 S HA 0.181 4.645 4.470 -0.011 0.000 0.294 106 S C -1.333 173.459 174.600 0.320 0.000 1.144 106 S CA -0.888 57.431 58.200 0.199 0.000 1.088 106 S CB 0.531 63.815 63.200 0.140 0.000 1.009 106 S HN 0.646 nan 8.310 nan 0.000 0.484 107 D N 2.449 123.018 120.400 0.282 0.000 5.509 107 D HA -0.209 4.424 4.640 -0.011 0.000 0.121 107 D C 1.071 177.540 176.300 0.282 0.000 0.991 107 D CA 0.323 54.483 54.000 0.266 0.000 0.640 107 D CB 0.234 41.124 40.800 0.151 0.000 1.258 107 D HN 0.622 nan 8.370 nan 0.000 0.696 108 L N 0.784 122.096 121.223 0.149 0.000 2.456 108 L HA -0.076 4.257 4.340 -0.011 0.000 0.224 108 L C 2.250 179.148 176.870 0.046 0.000 1.148 108 L CA 1.045 55.861 54.840 -0.040 0.000 0.825 108 L CB -0.901 40.827 42.059 -0.551 0.000 0.937 108 L HN 0.562 nan 8.230 nan 0.000 0.450 109 T N -0.081 114.507 114.554 0.057 0.000 2.504 109 T HA -0.159 4.184 4.350 -0.011 0.000 0.243 109 T C 1.098 175.836 174.700 0.063 0.000 1.206 109 T CA 1.212 63.339 62.100 0.045 0.000 1.356 109 T CB -0.369 68.521 68.868 0.036 0.000 0.910 109 T HN 0.388 nan 8.240 nan 0.000 0.393 110 S N 1.255 116.996 115.700 0.069 0.000 2.507 110 S HA 0.197 4.660 4.470 -0.011 0.000 0.299 110 S C 0.356 175.009 174.600 0.089 0.000 1.214 110 S CA 0.089 58.334 58.200 0.074 0.000 1.137 110 S CB -0.425 62.816 63.200 0.068 0.000 1.009 110 S HN 0.691 nan 8.310 nan 0.000 0.512 111 Q N 2.967 122.821 119.800 0.089 0.000 1.903 111 Q HA 0.240 4.573 4.340 -0.011 0.000 0.149 111 Q C -0.386 175.654 176.000 0.067 0.000 0.581 111 Q CA -0.377 55.477 55.803 0.086 0.000 0.869 111 Q CB 0.026 28.808 28.738 0.073 0.000 1.030 111 Q HN 0.522 nan 8.270 nan 0.000 0.269 112 L N 3.537 124.757 121.223 -0.005 0.000 2.452 112 L HA 0.160 4.494 4.340 -0.011 0.000 0.267 112 L C -0.327 176.509 176.870 -0.056 0.000 1.188 112 L CA -0.308 54.424 54.840 -0.180 0.000 0.821 112 L CB 0.321 42.318 42.059 -0.105 0.000 1.102 112 L HN 0.349 nan 8.230 nan 0.000 0.470 113 H N 3.471 122.568 119.070 0.046 0.000 2.705 113 H HA 0.319 4.868 4.556 -0.013 0.000 0.291 113 H C -0.257 175.102 175.328 0.051 0.000 1.085 113 H CA -0.825 55.248 56.048 0.041 0.000 1.357 113 H CB 0.568 30.349 29.762 0.032 0.000 1.419 113 H HN 0.218 nan 8.280 nan 0.000 0.462 114 I N 4.187 124.831 120.570 0.123 0.000 2.331 114 I HA 0.153 4.316 4.170 -0.011 0.000 0.292 114 I C 0.844 177.019 176.117 0.097 0.000 0.998 114 I CA -0.229 61.129 61.300 0.096 0.000 1.267 114 I CB 1.143 39.187 38.000 0.073 0.000 1.386 114 I HN 0.629 nan 8.210 nan 0.000 0.476 115 T N 3.644 118.260 114.554 0.103 0.000 2.909 115 T HA 0.471 4.814 4.350 -0.011 0.000 0.299 115 T C -2.310 172.453 174.700 0.106 0.000 1.073 115 T CA -1.764 60.390 62.100 0.090 0.000 0.999 115 T CB 2.264 71.182 68.868 0.084 0.000 1.098 115 T HN 0.156 nan 8.240 nan 0.000 0.477 116 P HA -0.018 nan 4.420 nan 0.000 0.216 116 P C 1.735 179.117 177.300 0.137 0.000 1.150 116 P CA 1.455 64.623 63.100 0.113 0.000 0.843 116 P CB -0.246 31.498 31.700 0.074 0.000 0.787 117 G N -1.334 107.528 108.800 0.103 0.000 2.448 117 G HA2 -0.155 3.799 3.960 -0.011 0.000 0.218 117 G HA3 -0.155 3.799 3.960 -0.011 0.000 0.218 117 G C 1.260 176.220 174.900 0.101 0.000 1.135 117 G CA 1.410 46.567 45.100 0.095 0.000 0.784 117 G HN 0.392 nan 8.290 nan 0.000 0.543 118 T N -2.818 111.800 114.554 0.105 0.000 3.023 118 T HA 0.540 4.883 4.350 -0.011 0.000 0.253 118 T C 2.371 177.131 174.700 0.100 0.000 1.038 118 T CA 1.032 63.186 62.100 0.091 0.000 0.962 118 T CB 0.496 69.411 68.868 0.079 0.000 1.018 118 T HN 0.209 nan 8.240 nan 0.000 0.521 119 A N 1.476 124.395 122.820 0.166 0.000 1.873 119 A HA -0.130 4.183 4.320 -0.011 0.000 0.218 119 A C 2.029 179.685 177.584 0.120 0.000 1.193 119 A CA 1.875 54.053 52.037 0.234 0.000 0.629 119 A CB -1.395 17.853 19.000 0.413 0.000 0.826 119 A HN 0.563 nan 8.150 nan 0.000 0.447 120 Y N 0.785 120.947 120.300 -0.228 0.000 2.128 120 Y HA -0.278 4.265 4.550 -0.012 0.000 0.284 120 Y C 2.600 178.332 175.900 -0.281 0.000 1.154 120 Y CA 2.322 59.971 58.100 -0.753 0.000 1.149 120 Y CB -0.616 37.340 38.460 -0.840 0.000 0.976 120 Y HN 0.502 nan 8.280 nan 0.000 0.505 121 Q N -0.815 118.860 119.800 -0.209 0.000 2.135 121 Q HA -0.194 4.139 4.340 -0.011 0.000 0.204 121 Q C 2.392 178.281 176.000 -0.184 0.000 0.981 121 Q CA 1.948 57.635 55.803 -0.194 0.000 0.856 121 Q CB -0.299 28.411 28.738 -0.046 0.000 0.902 121 Q HN 0.395 nan 8.270 nan 0.000 0.425 122 S N 0.659 116.308 115.700 -0.084 0.000 2.355 122 S HA -0.137 4.326 4.470 -0.011 0.000 0.222 122 S C 1.538 176.143 174.600 0.008 0.000 1.031 122 S CA 0.998 59.183 58.200 -0.025 0.000 0.993 122 S CB -0.407 62.828 63.200 0.057 0.000 0.859 122 S HN 0.378 nan 8.310 nan 0.000 0.453 123 F N 2.346 122.244 119.950 -0.087 0.000 2.091 123 F HA -0.196 4.327 4.527 -0.007 0.000 0.299 123 F C 2.420 178.107 175.800 -0.187 0.000 1.103 123 F CA 2.073 60.084 58.000 0.018 0.000 1.228 123 F CB -0.364 38.593 39.000 -0.072 0.000 0.984 123 F HN 0.228 nan 8.300 nan 0.000 0.477 124 E N -0.313 119.693 120.200 -0.323 0.000 2.051 124 E HA -0.280 4.064 4.350 -0.011 0.000 0.192 124 E C 2.239 178.657 176.600 -0.304 0.000 0.991 124 E CA 1.652 57.819 56.400 -0.388 0.000 0.799 124 E CB -0.213 29.123 29.700 -0.607 0.000 0.748 124 E HN 0.613 nan 8.360 nan 0.000 0.449 125 Q N -0.148 119.495 119.800 -0.263 0.000 2.020 125 Q HA -0.157 4.177 4.340 -0.011 0.000 0.202 125 Q C 2.366 178.195 176.000 -0.284 0.000 0.982 125 Q CA 1.749 57.420 55.803 -0.220 0.000 0.838 125 Q CB 0.004 28.638 28.738 -0.174 0.000 0.899 125 Q HN 0.208 nan 8.270 nan 0.000 0.423 126 V N 0.180 119.872 119.914 -0.371 0.000 2.261 126 V HA -0.239 3.875 4.120 -0.011 0.000 0.246 126 V C 2.217 177.976 176.094 -0.559 0.000 1.047 126 V CA 1.551 63.532 62.300 -0.533 0.000 1.015 126 V CB -0.441 30.858 31.823 -0.873 0.000 0.642 126 V HN 0.203 nan 8.190 nan 0.000 0.446 127 V N 0.355 119.910 119.914 -0.600 0.000 2.515 127 V HA -0.259 3.854 4.120 -0.011 0.000 0.250 127 V C 2.037 177.947 176.094 -0.307 0.000 1.058 127 V CA 2.311 64.299 62.300 -0.520 0.000 1.064 127 V CB -1.031 30.333 31.823 -0.766 0.000 0.675 127 V HN 0.628 nan 8.190 nan 0.000 0.461 128 N N -0.185 118.366 118.700 -0.249 0.000 2.188 128 N HA -0.191 4.542 4.740 -0.011 0.000 0.184 128 N C 1.903 177.347 175.510 -0.111 0.000 1.018 128 N CA 0.996 53.984 53.050 -0.102 0.000 0.858 128 N CB -0.042 38.391 38.487 -0.090 0.000 0.989 128 N HN 0.393 nan 8.380 nan 0.000 0.426 129 E N 1.194 121.282 120.200 -0.188 0.000 2.152 129 E HA -0.084 4.259 4.350 -0.011 0.000 0.192 129 E C 1.741 178.201 176.600 -0.233 0.000 0.983 129 E CA 0.451 56.740 56.400 -0.185 0.000 0.818 129 E CB -0.204 29.375 29.700 -0.202 0.000 0.758 129 E HN 0.222 nan 8.360 nan 0.000 0.467 130 L N -0.539 120.472 121.223 -0.353 0.000 2.083 130 L HA -0.034 4.299 4.340 -0.011 0.000 0.209 130 L C 1.310 177.816 176.870 -0.606 0.000 1.083 130 L CA 1.742 56.256 54.840 -0.543 0.000 0.752 130 L CB -0.332 41.244 42.059 -0.804 0.000 0.899 130 L HN 0.127 nan 8.230 nan 0.000 0.433 131 F N -1.354 118.492 119.950 -0.172 0.000 2.653 131 F HA 0.297 4.816 4.527 -0.012 0.000 0.304 131 F C 2.170 177.897 175.800 -0.122 0.000 1.092 131 F CA -0.041 57.867 58.000 -0.152 0.000 1.279 131 F CB -0.443 38.481 39.000 -0.125 0.000 1.044 131 F HN -0.015 nan 8.300 nan 0.000 0.564 132 R N 1.439 121.942 120.500 0.006 0.000 2.094 132 R HA -0.205 4.128 4.340 -0.011 0.000 0.239 132 R C 0.759 177.053 176.300 -0.011 0.000 1.137 132 R CA 2.394 58.486 56.100 -0.012 0.000 0.943 132 R CB -0.409 29.862 30.300 -0.049 0.000 0.850 132 R HN 0.285 nan 8.270 nan 0.000 0.433 133 D N -0.954 119.431 120.400 -0.026 0.000 2.561 133 D HA 0.266 4.899 4.640 -0.011 0.000 0.232 133 D C 0.136 176.430 176.300 -0.011 0.000 1.198 133 D CA 0.391 54.380 54.000 -0.019 0.000 0.826 133 D CB 0.555 41.340 40.800 -0.026 0.000 0.992 133 D HN 0.482 nan 8.370 nan 0.000 0.490 134 G N -1.501 107.299 108.800 -0.000 0.000 2.340 134 G HA2 0.267 4.220 3.960 -0.011 0.000 0.527 134 G HA3 0.267 4.220 3.960 -0.011 0.000 0.527 134 G C -1.682 173.195 174.900 -0.037 0.000 1.381 134 G CA -0.627 44.464 45.100 -0.014 0.000 1.001 134 G HN 0.245 nan 8.290 nan 0.000 0.626 135 V N 1.242 121.029 119.914 -0.213 0.000 2.735 135 V HA 0.906 5.020 4.120 -0.011 0.000 0.310 135 V C -0.069 175.545 176.094 -0.799 0.000 1.061 135 V CA -0.216 61.753 62.300 -0.552 0.000 0.913 135 V CB 2.016 33.102 31.823 -1.229 0.000 1.005 135 V HN 1.616 nan 8.190 nan 0.000 0.428 136 N N 0.854 119.093 118.700 -0.768 0.000 2.823 136 N HA 0.298 5.032 4.740 -0.011 0.000 0.251 136 N C -0.225 175.014 175.510 -0.452 0.000 1.392 136 N CA -0.942 51.784 53.050 -0.541 0.000 0.864 136 N CB 0.683 39.160 38.487 -0.017 0.000 1.481 136 N HN 0.414 nan 8.380 nan 0.000 0.508 137 W N -0.073 121.283 121.300 0.094 0.000 2.338 137 W HA 0.051 4.703 4.660 -0.012 0.000 0.304 137 W C 2.287 178.886 176.519 0.133 0.000 1.212 137 W CA 1.438 58.894 57.345 0.184 0.000 1.264 137 W CB -0.478 29.286 29.460 0.506 0.000 1.142 137 W HN 0.814 nan 8.180 nan 0.000 0.512 138 G N 0.426 109.482 108.800 0.427 0.000 2.440 138 G HA2 -0.258 3.696 3.960 -0.011 0.000 0.218 138 G HA3 -0.258 3.696 3.960 -0.011 0.000 0.218 138 G C 1.517 176.538 174.900 0.202 0.000 1.154 138 G CA 0.990 46.300 45.100 0.350 0.000 0.767 138 G HN 0.218 nan 8.290 nan 0.000 0.552 139 R N -0.295 120.258 120.500 0.089 0.000 2.115 139 R HA 0.122 4.455 4.340 -0.011 0.000 0.230 139 R C 2.521 178.854 176.300 0.056 0.000 1.111 139 R CA 0.719 56.782 56.100 -0.062 0.000 0.976 139 R CB -0.310 29.841 30.300 -0.249 0.000 0.870 139 R HN 0.382 nan 8.270 nan 0.000 0.445 140 I N 0.186 120.860 120.570 0.174 0.000 2.252 140 I HA -0.240 3.923 4.170 -0.011 0.000 0.245 140 I C 2.154 178.529 176.117 0.431 0.000 1.102 140 I CA 1.032 62.523 61.300 0.317 0.000 1.385 140 I CB -0.095 38.001 38.000 0.160 0.000 1.064 140 I HN -0.035 nan 8.210 nan 0.000 0.414 141 V N 0.983 121.046 119.914 0.247 0.000 2.343 141 V HA -0.297 3.817 4.120 -0.011 0.000 0.247 141 V C 2.690 178.655 176.094 -0.215 0.000 1.051 141 V CA 1.949 64.323 62.300 0.123 0.000 1.036 141 V CB -0.953 30.911 31.823 0.068 0.000 0.654 141 V HN 0.496 nan 8.190 nan 0.000 0.451 142 A N -0.334 122.212 122.820 -0.456 0.000 1.933 142 A HA -0.256 4.057 4.320 -0.011 0.000 0.218 142 A C 2.109 179.567 177.584 -0.210 0.000 1.175 142 A CA 2.065 53.621 52.037 -0.801 0.000 0.628 142 A CB -0.722 18.084 19.000 -0.324 0.000 0.814 142 A HN 0.586 nan 8.150 nan 0.000 0.444 143 F N -0.453 119.420 119.950 -0.128 0.000 2.102 143 F HA -0.156 4.365 4.527 -0.010 0.000 0.298 143 F C 1.870 177.682 175.800 0.020 0.000 1.105 143 F CA 1.793 59.788 58.000 -0.009 0.000 1.239 143 F CB -0.382 38.707 39.000 0.149 0.000 0.991 143 F HN 0.197 nan 8.300 nan 0.000 0.474 144 F N 0.743 120.738 119.950 0.074 0.000 2.102 144 F HA -0.191 4.329 4.527 -0.012 0.000 0.298 144 F C 2.733 178.457 175.800 -0.126 0.000 1.105 144 F CA 1.911 59.873 58.000 -0.062 0.000 1.239 144 F CB -1.095 37.942 39.000 0.061 0.000 0.991 144 F HN -0.098 nan 8.300 nan 0.000 0.474 145 S N -0.013 115.714 115.700 0.044 0.000 2.400 145 S HA -0.219 4.244 4.470 -0.011 0.000 0.232 145 S C 1.815 176.406 174.600 -0.015 0.000 1.025 145 S CA 1.248 59.445 58.200 -0.005 0.000 0.993 145 S CB -0.770 62.391 63.200 -0.064 0.000 0.808 145 S HN 0.396 nan 8.310 nan 0.000 0.478 146 F N 2.784 122.628 119.950 -0.177 0.000 2.113 146 F HA 0.047 4.569 4.527 -0.008 0.000 0.297 146 F C 2.282 177.999 175.800 -0.139 0.000 1.103 146 F CA 1.219 59.112 58.000 -0.178 0.000 1.248 146 F CB -1.170 37.688 39.000 -0.236 0.000 0.999 146 F HN 0.182 nan 8.300 nan 0.000 0.475 147 G N -0.201 108.330 108.800 -0.448 0.000 2.440 147 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.218 147 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.218 147 G C 1.955 176.686 174.900 -0.283 0.000 1.154 147 G CA 0.740 45.584 45.100 -0.427 0.000 0.767 147 G HN 0.661 nan 8.290 nan 0.000 0.552 148 G N 1.072 109.775 108.800 -0.163 0.000 2.440 148 G HA2 0.020 3.973 3.960 -0.011 0.000 0.218 148 G HA3 0.020 3.973 3.960 -0.011 0.000 0.218 148 G C 2.037 176.872 174.900 -0.109 0.000 1.154 148 G CA 1.556 46.601 45.100 -0.092 0.000 0.767 148 G HN 0.671 nan 8.290 nan 0.000 0.552 149 A N 0.113 122.853 122.820 -0.133 0.000 1.930 149 A HA 0.133 4.447 4.320 -0.011 0.000 0.217 149 A C 2.323 179.819 177.584 -0.146 0.000 1.175 149 A CA 1.253 53.227 52.037 -0.105 0.000 0.627 149 A CB -0.333 18.626 19.000 -0.068 0.000 0.815 149 A HN 0.301 nan 8.150 nan 0.000 0.443 150 L N -0.428 120.631 121.223 -0.275 0.000 2.046 150 L HA -0.158 4.176 4.340 -0.011 0.000 0.208 150 L C 2.632 179.420 176.870 -0.138 0.000 1.077 150 L CA 1.432 56.133 54.840 -0.233 0.000 0.747 150 L CB -1.163 40.687 42.059 -0.348 0.000 0.896 150 L HN 0.521 nan 8.230 nan 0.000 0.432 151 C N -2.082 117.130 119.300 -0.146 0.000 2.453 151 C HA -0.106 4.347 4.460 -0.011 0.000 0.277 151 C C 2.770 177.715 174.990 -0.076 0.000 1.262 151 C CA 0.584 59.534 59.018 -0.113 0.000 1.718 151 C CB -0.643 27.028 27.740 -0.116 0.000 2.031 151 C HN 0.367 nan 8.230 nan 0.000 0.480 152 V N 0.727 120.603 119.914 -0.063 0.000 2.343 152 V HA -0.197 3.916 4.120 -0.011 0.000 0.247 152 V C 2.654 178.731 176.094 -0.027 0.000 1.051 152 V CA 1.867 64.144 62.300 -0.037 0.000 1.036 152 V CB -0.661 31.148 31.823 -0.023 0.000 0.654 152 V HN 0.511 nan 8.190 nan 0.000 0.451 153 E N 0.324 120.507 120.200 -0.029 0.000 2.058 153 E HA -0.181 4.162 4.350 -0.011 0.000 0.194 153 E C 2.513 179.106 176.600 -0.011 0.000 0.997 153 E CA 1.758 58.152 56.400 -0.010 0.000 0.801 153 E CB -0.340 29.357 29.700 -0.004 0.000 0.746 153 E HN 0.580 nan 8.360 nan 0.000 0.450 154 S N 0.222 115.906 115.700 -0.025 0.000 2.370 154 S HA -0.131 4.332 4.470 -0.011 0.000 0.226 154 S C 2.152 176.737 174.600 -0.025 0.000 1.033 154 S CA 1.194 59.379 58.200 -0.024 0.000 1.011 154 S CB -0.153 63.019 63.200 -0.046 0.000 0.852 154 S HN 0.077 nan 8.310 nan 0.000 0.457 155 V N 1.835 121.730 119.914 -0.031 0.000 2.591 155 V HA -0.091 4.022 4.120 -0.011 0.000 0.249 155 V C 2.055 178.141 176.094 -0.015 0.000 1.053 155 V CA 1.295 63.579 62.300 -0.027 0.000 1.068 155 V CB -0.566 31.238 31.823 -0.032 0.000 0.689 155 V HN 0.346 nan 8.190 nan 0.000 0.462 156 D N 0.542 120.937 120.400 -0.009 0.000 2.104 156 D HA -0.117 4.516 4.640 -0.011 0.000 0.194 156 D C 1.798 178.100 176.300 0.003 0.000 0.994 156 D CA 1.106 55.105 54.000 -0.001 0.000 0.830 156 D CB -0.052 40.751 40.800 0.006 0.000 0.959 156 D HN 0.296 nan 8.370 nan 0.000 0.452 157 K N 0.961 121.364 120.400 0.005 0.000 2.469 157 K HA 0.083 4.396 4.320 -0.011 0.000 0.201 157 K C -0.262 176.341 176.600 0.005 0.000 1.028 157 K CA -0.102 56.191 56.287 0.010 0.000 1.170 157 K CB 0.222 32.733 32.500 0.019 0.000 0.874 157 K HN 0.228 nan 8.250 nan 0.000 0.507 158 E N 0.468 120.667 120.200 -0.002 0.000 2.252 158 E HA -0.204 4.139 4.350 -0.011 0.000 0.218 158 E C -0.328 176.269 176.600 -0.006 0.000 1.253 158 E CA 0.433 56.829 56.400 -0.005 0.000 0.705 158 E CB -1.373 28.325 29.700 -0.003 0.000 1.172 158 E HN 0.305 nan 8.360 nan 0.000 0.369 159 M N 0.457 120.051 119.600 -0.010 0.000 3.114 159 M HA 0.030 4.503 4.480 -0.011 0.000 0.386 159 M C 1.445 177.726 176.300 -0.031 0.000 1.417 159 M CA -0.376 54.918 55.300 -0.011 0.000 0.785 159 M CB 0.770 33.372 32.600 0.003 0.000 1.413 159 M HN 0.112 nan 8.290 nan 0.000 0.498 160 Q N 0.315 120.093 119.800 -0.036 0.000 2.248 160 Q HA -0.130 4.204 4.340 -0.011 0.000 0.208 160 Q C 1.695 177.653 176.000 -0.070 0.000 0.984 160 Q CA 1.831 57.603 55.803 -0.052 0.000 0.875 160 Q CB -1.371 27.340 28.738 -0.044 0.000 0.910 160 Q HN 0.500 nan 8.270 nan 0.000 0.433 161 V N 0.815 120.694 119.914 -0.060 0.000 2.794 161 V HA -0.189 3.924 4.120 -0.011 0.000 0.260 161 V C 2.103 178.130 176.094 -0.111 0.000 1.103 161 V CA 1.209 63.465 62.300 -0.072 0.000 1.125 161 V CB -0.376 31.418 31.823 -0.048 0.000 0.702 161 V HN 0.383 nan 8.190 nan 0.000 0.494 162 L N -1.101 120.054 121.223 -0.113 0.000 2.313 162 L HA -0.034 4.300 4.340 -0.011 0.000 0.214 162 L C 2.432 179.141 176.870 -0.270 0.000 1.119 162 L CA 0.779 55.511 54.840 -0.181 0.000 0.809 162 L CB -0.462 41.534 42.059 -0.106 0.000 0.933 162 L HN 0.248 nan 8.230 nan 0.000 0.449 163 V N 0.278 120.073 119.914 -0.198 0.000 2.252 163 V HA -0.347 3.767 4.120 -0.011 0.000 0.249 163 V C 2.751 178.686 176.094 -0.266 0.000 1.056 163 V CA 2.350 64.526 62.300 -0.207 0.000 1.022 163 V CB -0.914 30.826 31.823 -0.139 0.000 0.641 163 V HN 0.664 nan 8.190 nan 0.000 0.445 164 S N 0.288 115.842 115.700 -0.242 0.000 2.402 164 S HA -0.199 4.264 4.470 -0.011 0.000 0.229 164 S C 2.031 176.395 174.600 -0.394 0.000 1.021 164 S CA 1.280 59.330 58.200 -0.250 0.000 0.974 164 S CB -0.446 62.647 63.200 -0.180 0.000 0.800 164 S HN 0.597 nan 8.310 nan 0.000 0.484 165 R N 0.868 121.042 120.500 -0.543 0.000 2.061 165 R HA 0.125 4.459 4.340 -0.011 0.000 0.230 165 R C 2.402 177.782 176.300 -1.534 0.000 1.140 165 R CA 1.716 57.236 56.100 -0.966 0.000 0.940 165 R CB -0.760 28.933 30.300 -1.011 0.000 0.839 165 R HN 0.430 nan 8.270 nan 0.000 0.429 166 I N 1.069 120.854 120.570 -1.309 0.000 2.194 166 I HA -0.321 3.843 4.170 -0.011 0.000 0.246 166 I C 2.634 178.426 176.117 -0.541 0.000 1.093 166 I CA 1.460 62.223 61.300 -0.896 0.000 1.355 166 I CB -0.431 37.303 38.000 -0.443 0.000 1.046 166 I HN 0.244 nan 8.210 nan 0.000 0.413 167 A N 0.494 123.064 122.820 -0.417 0.000 1.930 167 A HA -0.104 4.209 4.320 -0.011 0.000 0.217 167 A C 2.528 179.999 177.584 -0.189 0.000 1.175 167 A CA 1.726 53.623 52.037 -0.234 0.000 0.627 167 A CB -0.703 18.193 19.000 -0.173 0.000 0.815 167 A HN 0.439 nan 8.150 nan 0.000 0.443 168 A N -1.016 121.632 122.820 -0.287 0.000 1.897 168 A HA -0.079 4.234 4.320 -0.011 0.000 0.215 168 A C 1.972 179.553 177.584 -0.004 0.000 1.181 168 A CA 1.334 53.279 52.037 -0.153 0.000 0.620 168 A CB -0.773 18.110 19.000 -0.195 0.000 0.821 168 A HN 0.719 nan 8.150 nan 0.000 0.443 169 W N -0.149 121.043 121.300 -0.180 0.000 2.358 169 W HA -0.115 4.540 4.660 -0.008 0.000 0.303 169 W C 2.369 178.851 176.519 -0.061 0.000 1.208 169 W CA 1.015 58.218 57.345 -0.237 0.000 1.274 169 W CB -1.280 27.718 29.460 -0.770 0.000 1.138 169 W HN 0.308 nan 8.180 nan 0.000 0.515 170 M N 0.069 119.730 119.600 0.100 0.000 2.099 170 M HA -0.118 4.355 4.480 -0.011 0.000 0.262 170 M C 2.406 178.919 176.300 0.354 0.000 1.067 170 M CA 2.104 57.588 55.300 0.306 0.000 1.124 170 M CB -0.865 31.716 32.600 -0.032 0.000 1.353 170 M HN -0.069 nan 8.290 nan 0.000 0.410 171 A N -0.259 122.670 122.820 0.183 0.000 1.933 171 A HA -0.136 4.177 4.320 -0.011 0.000 0.218 171 A C 2.187 179.883 177.584 0.187 0.000 1.175 171 A CA 2.137 54.276 52.037 0.169 0.000 0.628 171 A CB -1.084 17.970 19.000 0.091 0.000 0.814 171 A HN 0.450 nan 8.150 nan 0.000 0.444 172 T N -1.883 112.797 114.554 0.209 0.000 2.777 172 T HA -0.127 4.216 4.350 -0.011 0.000 0.266 172 T C 1.774 176.590 174.700 0.194 0.000 1.040 172 T CA 1.586 63.794 62.100 0.180 0.000 1.141 172 T CB -0.371 68.621 68.868 0.208 0.000 0.868 172 T HN 0.559 nan 8.240 nan 0.000 0.444 173 Y N 1.025 121.485 120.300 0.266 0.000 2.200 173 Y HA -0.059 4.484 4.550 -0.012 0.000 0.290 173 Y C 2.116 178.047 175.900 0.051 0.000 1.137 173 Y CA 0.806 59.059 58.100 0.255 0.000 1.163 173 Y CB -0.352 38.398 38.460 0.484 0.000 0.988 173 Y HN 0.041 nan 8.280 nan 0.000 0.518 174 L N 0.862 122.213 121.223 0.213 0.000 2.012 174 L HA -0.289 4.044 4.340 -0.011 0.000 0.210 174 L C 1.991 178.856 176.870 -0.009 0.000 1.073 174 L CA 1.898 56.781 54.840 0.071 0.000 0.748 174 L CB -1.053 41.144 42.059 0.230 0.000 0.891 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 N N -0.343 118.365 118.700 0.013 0.000 2.084 175 N HA -0.159 4.574 4.740 -0.011 0.000 0.190 175 N C 1.382 176.805 175.510 -0.145 0.000 1.030 175 N CA 1.708 54.739 53.050 -0.030 0.000 0.849 175 N CB -0.280 38.204 38.487 -0.006 0.000 1.012 175 N HN 0.425 nan 8.380 nan 0.000 0.423 176 D N -0.958 119.269 120.400 -0.288 0.000 2.301 176 D HA 0.013 4.647 4.640 -0.011 0.000 0.206 176 D C 1.028 176.915 176.300 -0.689 0.000 0.979 176 D CA 0.787 54.484 54.000 -0.505 0.000 0.874 176 D CB 0.071 40.462 40.800 -0.682 0.000 0.968 176 D HN 0.397 nan 8.370 nan 0.000 0.510 177 H N -0.986 117.801 119.070 -0.473 0.000 3.170 177 H HA 0.223 4.772 4.556 -0.012 0.000 0.264 177 H C 1.102 176.101 175.328 -0.548 0.000 1.113 177 H CA -0.051 55.635 56.048 -0.603 0.000 1.194 177 H CB 1.394 30.502 29.762 -1.089 0.000 1.553 177 H HN -0.004 nan 8.280 nan 0.000 0.538 178 L N 0.263 121.269 121.223 -0.362 0.000 2.717 178 L HA 0.136 4.470 4.340 -0.011 0.000 0.239 178 L C 2.214 179.008 176.870 -0.127 0.000 1.086 178 L CA 0.604 55.246 54.840 -0.330 0.000 0.897 178 L CB 0.367 42.176 42.059 -0.416 0.000 1.214 178 L HN -0.040 nan 8.230 nan 0.000 0.508 179 E N 0.754 120.902 120.200 -0.086 0.000 2.058 179 E HA -0.154 4.189 4.350 -0.011 0.000 0.194 179 E C -0.733 175.857 176.600 -0.016 0.000 0.997 179 E CA 1.841 58.234 56.400 -0.011 0.000 0.801 179 E CB -0.985 28.714 29.700 -0.002 0.000 0.746 179 E HN 0.218 nan 8.360 nan 0.000 0.450 180 P HA -0.132 nan 4.420 nan 0.000 0.214 180 P C 0.923 178.209 177.300 -0.024 0.000 1.163 180 P CA 1.584 64.668 63.100 -0.026 0.000 0.883 180 P CB -0.347 31.339 31.700 -0.023 0.000 0.788 181 W N 0.376 121.562 121.300 -0.191 0.000 2.335 181 W HA -0.193 4.460 4.660 -0.011 0.000 0.311 181 W C 2.009 178.361 176.519 -0.279 0.000 1.213 181 W CA 1.492 58.699 57.345 -0.230 0.000 1.274 181 W CB -0.789 28.495 29.460 -0.294 0.000 1.148 181 W HN -0.202 nan 8.180 nan 0.000 0.498 182 I N 0.201 120.784 120.570 0.021 0.000 2.127 182 I HA -0.364 3.799 4.170 -0.011 0.000 0.241 182 I C 2.481 178.460 176.117 -0.230 0.000 1.075 182 I CA 1.767 62.944 61.300 -0.203 0.000 1.334 182 I CB -0.903 36.983 38.000 -0.190 0.000 1.040 182 I HN 0.066 nan 8.210 nan 0.000 0.405 183 Q N 0.855 120.580 119.800 -0.126 0.000 2.096 183 Q HA -0.257 4.076 4.340 -0.011 0.000 0.204 183 Q C 2.032 177.945 176.000 -0.144 0.000 0.982 183 Q CA 1.797 57.553 55.803 -0.079 0.000 0.850 183 Q CB -0.210 28.507 28.738 -0.035 0.000 0.901 183 Q HN 0.439 nan 8.270 nan 0.000 0.422 184 E N -0.738 119.323 120.200 -0.231 0.000 2.274 184 E HA -0.079 4.264 4.350 -0.011 0.000 0.194 184 E C 0.373 176.742 176.600 -0.385 0.000 0.996 184 E CA 0.512 56.751 56.400 -0.268 0.000 0.840 184 E CB 0.130 29.668 29.700 -0.271 0.000 0.772 184 E HN 0.308 nan 8.360 nan 0.000 0.491 185 N N -0.519 117.818 118.700 -0.604 0.000 2.321 185 N HA 0.081 4.814 4.740 -0.011 0.000 0.242 185 N C 0.040 175.430 175.510 -0.199 0.000 1.141 185 N CA 0.634 53.315 53.050 -0.615 0.000 0.864 185 N CB 1.428 39.048 38.487 -1.445 0.000 1.100 185 N HN 0.268 nan 8.380 nan 0.000 0.510 186 G N 0.276 109.020 108.800 -0.093 0.000 2.144 186 G HA2 -0.173 3.780 3.960 -0.011 0.000 0.218 186 G HA3 -0.173 3.780 3.960 -0.011 0.000 0.218 186 G C 0.510 175.482 174.900 0.120 0.000 0.988 186 G CA 0.059 45.184 45.100 0.042 0.000 0.659 186 G HN 0.672 nan 8.290 nan 0.000 0.522 187 G N -1.621 107.244 108.800 0.108 0.000 2.907 187 G HA2 -0.181 3.773 3.960 -0.011 0.000 0.242 187 G HA3 -0.181 3.773 3.960 -0.011 0.000 0.242 187 G C 0.763 175.827 174.900 0.274 0.000 1.448 187 G CA 0.530 45.730 45.100 0.167 0.000 0.911 187 G HN 1.019 nan 8.290 nan 0.000 0.553 188 W N -0.514 120.970 121.300 0.307 0.000 2.468 188 W HA 0.059 4.713 4.660 -0.011 0.000 0.262 188 W C 2.242 178.852 176.519 0.151 0.000 1.241 188 W CA 0.918 58.413 57.345 0.250 0.000 1.232 188 W CB 0.118 29.695 29.460 0.195 0.000 1.124 188 W HN 0.569 nan 8.180 nan 0.000 0.597 189 D N -1.009 119.577 120.400 0.310 0.000 2.183 189 D HA -0.116 4.517 4.640 -0.011 0.000 0.203 189 D C 2.055 178.417 176.300 0.103 0.000 0.969 189 D CA 1.500 55.615 54.000 0.192 0.000 0.842 189 D CB -0.649 40.235 40.800 0.140 0.000 0.957 189 D HN 0.055 nan 8.370 nan 0.000 0.484 190 T N 0.677 115.277 114.554 0.077 0.000 2.737 190 T HA -0.144 4.199 4.350 -0.011 0.000 0.265 190 T C 1.690 176.284 174.700 -0.177 0.000 1.038 190 T CA 0.584 62.680 62.100 -0.007 0.000 1.144 190 T CB -0.471 68.447 68.868 0.083 0.000 0.866 190 T HN 0.120 nan 8.240 nan 0.000 0.434 191 F N 2.141 121.745 119.950 -0.576 0.000 2.120 191 F HA -0.191 4.330 4.527 -0.011 0.000 0.300 191 F C 2.172 177.863 175.800 -0.182 0.000 1.095 191 F CA 0.984 58.499 58.000 -0.808 0.000 1.249 191 F CB -0.673 37.722 39.000 -1.008 0.000 0.995 191 F HN -0.073 nan 8.300 nan 0.000 0.480 192 V N 0.355 120.242 119.914 -0.046 0.000 2.343 192 V HA -0.296 3.818 4.120 -0.011 0.000 0.247 192 V C 2.289 178.302 176.094 -0.136 0.000 1.051 192 V CA 2.299 64.559 62.300 -0.067 0.000 1.036 192 V CB -0.749 31.122 31.823 0.080 0.000 0.654 192 V HN 0.368 nan 8.190 nan 0.000 0.451 193 E N -0.028 120.107 120.200 -0.109 0.000 2.051 193 E HA -0.180 4.164 4.350 -0.011 0.000 0.192 193 E C 2.229 178.725 176.600 -0.174 0.000 0.991 193 E CA 1.284 57.621 56.400 -0.105 0.000 0.799 193 E CB -0.177 29.484 29.700 -0.064 0.000 0.748 193 E HN 0.506 nan 8.360 nan 0.000 0.449 194 L N -0.705 120.372 121.223 -0.244 0.000 2.093 194 L HA -0.147 4.186 4.340 -0.011 0.000 0.208 194 L C 1.468 178.011 176.870 -0.545 0.000 1.085 194 L CA 1.044 55.673 54.840 -0.351 0.000 0.755 194 L CB -0.047 41.816 42.059 -0.326 0.000 0.904 194 L HN 0.201 nan 8.230 nan 0.000 0.435 195 Y N -0.950 119.032 120.300 -0.531 0.000 2.500 195 Y HA 0.320 4.864 4.550 -0.010 0.000 0.246 195 Y C 1.438 177.147 175.900 -0.318 0.000 1.146 195 Y CA -0.622 57.200 58.100 -0.463 0.000 1.230 195 Y CB 0.027 38.043 38.460 -0.741 0.000 1.214 195 Y HN -0.051 nan 8.280 nan 0.000 0.526 196 G N -0.022 108.684 108.800 -0.156 0.000 2.569 196 G HA2 0.228 4.181 3.960 -0.011 0.000 0.249 196 G HA3 0.228 4.181 3.960 -0.011 0.000 0.249 196 G C 0.040 174.905 174.900 -0.059 0.000 1.216 196 G CA -0.202 44.852 45.100 -0.078 0.000 0.845 196 G HN 0.535 nan 8.290 nan 0.000 0.568 197 N N -0.634 118.044 118.700 -0.037 0.000 2.754 197 N HA -0.183 4.550 4.740 -0.011 0.000 0.248 197 N C -0.306 175.184 175.510 -0.034 0.000 1.093 197 N CA 1.165 54.189 53.050 -0.042 0.000 0.699 197 N CB -1.168 37.284 38.487 -0.058 0.000 1.016 197 N HN 0.561 nan 8.380 nan 0.000 0.552 198 N N 0.000 118.693 118.700 -0.011 0.000 1.763 198 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 198 N CA 0.000 53.051 53.050 0.003 0.000 0.885 198 N CB 0.000 38.499 38.487 0.020 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667